tert-butyl 3-[[3-[(1-methoxy-4-oxopentan-3-yl)amino]phenyl]methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylate

C40H54N2O8 — CID 91405240

About tert-butyl 3-[[3-[(1-methoxy-4-oxopentan-3-yl)amino]phenyl]methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylate

tert-butyl 3-[[3-[(1-methoxy-4-oxopentan-3-yl)amino]phenyl]methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylate (PubChem CID 91405240) has the molecular formula C40H54N2O8 and a molecular weight of 690.88 g/mol. Its IUPAC name is tert-butyl 3-[[3-[(1-methoxy-4-oxopentan-3-yl)amino]phenyl]methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[[3-[(1-methoxy-4-oxopentan-3-yl)amino]phenyl]methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylate
• PubChem CID: 91405240
• Molecular Formula: C40H54N2O8
• Molecular Weight: 690.88 g/mol
• Exact Mass: 690.39
• IUPAC Name: tert-butyl 3-[[3-[(1-methoxy-4-oxopentan-3-yl)amino]phenyl]methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylate
• SMILES: COCCC(Nc1cccc(COC2CN(C(=O)OC(C)(C)C)CCC2c2ccc(OCCCOCc3ccccc3OC)cc2)c1)C(C)=O
• InChI: InChI=1S/C40H54N2O8/c1-29(43)36(20-24-45-5)41-33-13-9-11-30(25-33)27-49-38-26-42(39(44)50-40(2,3)4)21-19-35(38)31-15-17-34(18-16-31)48-23-10-22-47-28-32-12-7-8-14-37(32)46-6/h7-9,11-18,25,35-36,38,41H,10,19-24,26-28H2,1-6H3
• InChIKey: QGUWTUWKKROJAB-UHFFFAOYSA-N
• XLogP: 7.40
• TPSA: 104.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.88
LogP ≤ 5	7.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[3-[(1-methoxy-4-oxopentan-3-yl)amino]phenyl]methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[[3-[(1-methoxy-4-oxopentan-3-yl)amino]phenyl]methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylate (CID 91405240) is tert-butyl 3-[[3-[(1-methoxy-4-oxopentan-3-yl)amino]phenyl]methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[[3-[(1-methoxy-4-oxopentan-3-yl)amino]phenyl]methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[[3-[(1-methoxy-4-oxopentan-3-yl)amino]phenyl]methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylate is COCCC(Nc1cccc(COC2CN(C(=O)OC(C)(C)C)CCC2c2ccc(OCCCOCc3ccccc3OC)cc2)c1)C(C)=O.

What is the InChIKey of tert-butyl 3-[[3-[(1-methoxy-4-oxopentan-3-yl)amino]phenyl]methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylate?

The InChIKey is QGUWTUWKKROJAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H54N2O8/c1-29(43)36(20-24-45-5)41-33-13-9-11-30(25-33)27-49-38-26-42(39(44)50-40(2,3)4)21-19-35(38)31-15-17-34(18-16-31)48-23-10-22-47-28-32-12-7-8-14-37(32)46-6/h7-9,11-18,25,35-36,38,41H,10,19-24,26-28H2,1-6H3.

What are the key properties of tert-butyl 3-[[3-[(1-methoxy-4-oxopentan-3-yl)amino]phenyl]methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylate?

tert-butyl 3-[[3-[(1-methoxy-4-oxopentan-3-yl)amino]phenyl]methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylate has a molecular weight of 690.88 g/mol, XLogP of 7.40, 18 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[3-[(1-methoxy-4-oxopentan-3-yl)amino]phenyl]methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine-1-carboxylate is sourced from PubChem (CID 91405240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).